1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

C21H32IN5O2 — CID 111407216

About 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111407216) has the molecular formula C21H32IN5O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111407216
• Molecular Formula: C21H32IN5O2
• Molecular Weight: 513.42 g/mol
• Exact Mass: 513.16
• IUPAC Name: 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCCCOCC1CCCO1.I
• InChI: InChI=1S/C21H31N5O2.HI/c1-2-22-21(23-11-7-12-27-17-20-10-6-13-28-20)24-14-18-15-25-26(16-18)19-8-4-3-5-9-19;/h3-5,8-9,15-16,20H,2,6-7,10-14,17H2,1H3,(H2,22,23,24);1H
• InChIKey: NOGBDPNMZHZUBI-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111407216) is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCCCOCC1CCCO1.I.

What is the InChIKey of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is NOGBDPNMZHZUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.HI/c1-2-22-21(23-11-7-12-27-17-20-10-6-13-28-20)24-14-18-15-25-26(16-18)19-8-4-3-5-9-19;/h3-5,8-9,15-16,20H,2,6-7,10-14,17H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111407216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).